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PUBCHEM-ZINC06622368

 MMsINC code: MMs03826288
Type: Neutral
Formula: C11H15N3O
SMILES:   O\N=C/1\C2CC(CC2)C\1n1ccnc1C
InChI:   InChI=1/C11H15N3O/c1-7-12-4-5-14(7)11-9-3-2-8(6-9)10(11)13-15/h4-5,8-9,11,15H,2-3,6H2,1H3/b13-10-/t8-,9+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -0.75777  SlogP: 2.08822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342136  Sterimol/B1: 1.97264  Sterimol/B2: 3.25544  Sterimol/B3: 5.39996
  Sterimol/B4: 6.05317  Sterimol/L: 10.6108 
 
 Surface and Volume Properties
  Accessible surface: 404.637  Positive charged surface: 289.098  Negative charged surface: 115.539  Volume: 201
  Hydrophobic surface: 310.25  Hydrophilic surface: 94.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.